carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine

C25H36N8O4 — CID 158651102

About carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine

carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158651102) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 158651102
• Molecular Formula: C25H36N8O4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.29
• IUPAC Name: carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: CCCC[C@@H](CCOC)Nc1nc(N)nc(CC)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.O=C=O
• InChI: InChI=1S/C24H36N8O2.CO2/c1-5-7-8-18(11-12-33-3)26-23-19(20(6-2)27-24(25)28-23)15-17-13-16(9-10-21(17)34-4)14-22-29-31-32-30-22;2-1-3/h9-10,13,18H,5-8,11-12,14-15H2,1-4H3,(H3,25,26,27,28)(H,29,30,31,32);/t18-;/m0./s1
• InChIKey: IBOIHJBQXNYFFQ-FERBBOLQSA-N
• XLogP: 2.75
• TPSA: 170.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 158651102) is carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine is CCCC[C@@H](CCOC)Nc1nc(N)nc(CC)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.O=C=O.

What is the InChIKey of carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is IBOIHJBQXNYFFQ-FERBBOLQSA-N. The full InChI is InChI=1S/C24H36N8O2.CO2/c1-5-7-8-18(11-12-33-3)26-23-19(20(6-2)27-24(25)28-23)15-17-13-16(9-10-21(17)34-4)14-22-29-31-32-30-22;2-1-3/h9-10,13,18H,5-8,11-12,14-15H2,1-4H3,(H3,25,26,27,28)(H,29,30,31,32);/t18-;/m0./s1.

What are the key properties of carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine?

carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 512.62 g/mol, XLogP of 2.75, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158651102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).